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Ho3ScCd7

Alexandria ALEX

Alex-ID: agm005994591 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ho3ScCd7
Alex-ID
agm005994591
元素数
3
位点数
22
空间群
Cmcm (#63)
晶系
orthorhombic
体积
552.93
ų
晶胞参数 a
3.3319
Å
晶胞参数 b
10.9192
Å
晶胞参数 c
15.3780
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.78
°

组成

元素组成（原子分数）
组成信息
化学式
Ho3ScCd7
Ho
6.00 · 27.3%
Sc
2.00 · 9.1%
Cd
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.1638
eV/atom
形成能
-0.1365
eV/atom
校正后总能量
-56.0676
eV
原始总能量
-56.0676
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
16.8945
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_171_spg63

分解产物

HoCd2 ScCd

计算时间

2023-08-12 22:46:33.547226

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994591).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005994591
data_agm005994591
_cell_length_a     3.33192
_cell_length_b     10.91919
_cell_length_c     15.37803
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  98.77599
_cell_volume       552.93131
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.11721 0.23443 0.46702 1.00000
  Ho2 Ho 0.88279 0.76557 0.53298 1.00000
  Ho3 Ho 0.24657 0.49314 0.75000 1.00000
  Ho4 Ho 0.75343 0.50686 0.25000 1.00000
  Ho5 Ho 0.11721 0.23443 0.03298 1.00000
  Ho6 Ho 0.88279 0.76557 0.96702 1.00000
  Sc1 Sc 0.97883 0.95766 0.25000 1.00000
  Sc2 Sc 0.02117 0.04234 0.75000 1.00000
  Cd1 Cd 0.39644 0.79287 0.75000 1.00000
  Cd2 Cd 0.60356 0.20713 0.25000 1.00000
  Cd3 Cd 0.49709 0.99418 0.40964 1.00000
  Cd4 Cd 0.50291 0.00582 0.59036 1.00000
  Cd5 Cd 0.50291 0.00582 0.90964 1.00000
  Cd6 Cd 0.49709 0.99418 0.09036 1.00000
  Cd7 Cd 0.37447 0.74895 0.34241 1.00000
  Cd8 Cd 0.62553 0.25105 0.65759 1.00000
  Cd9 Cd 0.25965 0.51929 0.42449 1.00000
  Cd10 Cd 0.74035 0.48071 0.57551 1.00000
  Cd11 Cd 0.74035 0.48071 0.92449 1.00000
  Cd12 Cd 0.25965 0.51929 0.07551 1.00000
  Cd13 Cd 0.37447 0.74895 0.15759 1.00000
  Cd14 Cd 0.62553 0.25105 0.84241 1.00000
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